2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid

• ChemBase编号: 95461
• 分子式: C14H2F8O4
• 平均质量: 386.1505056
• 单一同位素质量: 385.9825343
• SMILES: O=C(c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)C(=O)O)O
• Canonical SMILES: Fc1c(F)c(F)c(c(c1c1c(F)c(F)c(c(c1C(=O)O)F)F)C(=O)O)F
• InChI: InChI=1S/C14H2F8O4/c15-5-1(3(13(23)24)7(17)11(21)9(5)19)2-4(14(25)26)8(18)12(22)10(20)6(2)16/h(H,23,24)(H,25,26)
• InChIKey: WYVUDNGZCSTNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid
• IUPAC传统名: 2-(2-carboxy-3,4,5,6-tetrafluorophenyl)-3,4,5,6-tetrafluorobenzoic acid
• 别名: 3,3',4,4',5,5',6,6'-octafluoro[1,1'-biphenyl]-2,2'-dicarboxylic acid

登记号

• MDL号: MFCD00218812
• PubChem SID: 162082110
• PubChem CID: 2779823

理论计算性质

• Acid pKa: 2.0587971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8579146
• LogD (pH = 7.4): -2.9519968
• Log P: 4.0772524
• 摩尔折射率: 67.4378 cm^3
• 极化性: 24.781982 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true